CID 508376

Primsulfuron methyl

Structural Information

Molecular Formula
C15H14F2N4O7S
SMILES
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OCF)OCF
InChI
InChI=1S/C15H14F2N4O7S/c1-26-13(22)9-4-2-3-5-10(9)29(24,25)21-15(23)20-14-18-11(27-7-16)6-12(19-14)28-8-17/h2-6H,7-8H2,1H3,(H2,18,19,20,21,23)
InChIKey
NPKIXUIJIVNVSU-UHFFFAOYSA-N
Compound name
methyl 2-[[4,6-bis(fluoromethoxy)pyrimidin-2-yl]carbamoylsulfamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

323
Patents

432.0551 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.06238 190.1
[M+Na]+ 455.04432 196.4
[M-H]- 431.04782 191.7
[M+NH4]+ 450.08892 196.1
[M+K]+ 471.01826 193.5
[M+H-H2O]+ 415.05236 178.4
[M+HCOO]- 477.05330 204.6
[M+CH3COO]- 491.06895 225.3
[M+Na-2H]- 453.02977 193.2
[M]+ 432.05455 195.0
[M]- 432.05565 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe